MMsINC Database Search


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MMsINC code: MMs01236093

Type: Neutral
Formula: C₂₃H₁₈F₃N₃O

SMILES:

FC(F)(F)c1cc(NC(c2ccc3c(nc(cc3)C)c2O)c2cccnc2)ccc1

InChI:

InChI=1/C23H18F3N3O/c1-14-7-8-15-9-10-19(22(30)21(15)28-14)20(16-4-3-11-27-13-16)29-18-6-2-5-17(12-18)23(24,25)26/h2-13,20,29-30H,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.011 kcal/mol

Physical Properties
Molecular Weight: 409.411 g/mol	logS: -5.05553	SlogP: 6.27112	Reactive groups: 0

Topological Properties
Globularity: 0.126174	Sterimol/B1: 2.58447	Sterimol/B2: 4.91685	Sterimol/B3: 6.00704
Sterimol/B4: 6.73319	Sterimol/L: 17.793

Surface and Volume Properties
Accessible surface: 641.185	Positive charged surface: 332.399	Negative charged surface: 303.218	Volume: 365.75
Hydrophobic surface: 473.628	Hydrophilic surface: 167.557

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.